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ASINEX-ZINC00129784

 MMsINC code: MMs00080032
Type: Neutral
Formula: C15H16F3NO3
SMILES:   FC(F)(F)c1cc(NC(=O)C2CCCCC2C(O)=O)ccc1
InChI:   InChI=1/C15H16F3NO3/c16-15(17,18)9-4-3-5-10(8-9)19-13(20)11-6-1-2-7-12(11)14(21)22/h3-5,8,11-12H,1-2,6-7H2,(H,19,20)(H,21,22)/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.291 g/mol  logS: -3.73514  SlogP: 3.8464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112394  Sterimol/B1: 2.59118  Sterimol/B2: 3.75178  Sterimol/B3: 3.84048
  Sterimol/B4: 7.40664  Sterimol/L: 12.9175 
 
 Surface and Volume Properties
  Accessible surface: 498.324  Positive charged surface: 266.46  Negative charged surface: 231.864  Volume: 265.375
  Hydrophobic surface: 300.312  Hydrophilic surface: 198.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00080033
ASINEX-ZINC00129784